5WH5
Crystal structure of the PDE4D2 catalytic domain in complex with inhibitor (R)-Zl-n-91
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-04-24 |
Detector | Bruker AXIOM 200 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.467, 79.883, 163.444 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.800 |
R-factor | 0.1941 |
Rwork | 0.193 |
R-free | 0.21410 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.952 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 81.720 |
High resolution limit [Å] | 1.800 |
Number of reflections | 69331 |
<I/σ(I)> | 8.8 |
Completeness [%] | 94.6 |
Redundancy | 13.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7.5 | 277 | The ~10mg/ml PDE4D2 (86-413) was stored in a buffer of 20 mM Tris.base, pH 7.5, 50 mM NaCl, 1 mM 2-mercaptoethanol, 1 mM EDTA and mixed with 2 mM (R)- or (S)-5. They were crystallized at 4C by hanging drop against a well buffer of 0.1 M HEPES pH 7.5, 15% PEG3350, 30% ethylene glycol, and 10% isopropanol. |